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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:55:31 UTC

Update Date

2022-03-07 02:55:50 UTC

HMDB ID

HMDB0038600

Secondary Accession Numbers

HMDB38600

Metabolite Identification

Common Name

Torachrysone 8-glucoside

Description

Torachrysone 8-glucoside belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. Torachrysone 8-glucoside has been detected, but not quantified in, garden rhubarbs (Rheum rhabarbarum) and green vegetables. This could make torachrysone 8-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Torachrysone 8-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 05061310332D          

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
M  END

HMDB0038600
     RDKit          3D
Torachrysone 8-glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.0152    5.4120    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    4.2998    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.0325    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.9346    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.6391   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.4605   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.4643    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0365   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.7437   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.9566   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -1.6820   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.2330    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.5053    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8611    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -1.9448    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.2043    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.7111    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.4359   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.8604   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.8251   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.0653   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -2.4370   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.9489   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -3.3427   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.0301   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.0888   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    1.3217   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.4898   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    2.7974   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    6.2910    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    5.5442   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    5.1882    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.1320    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.5419    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0564   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -2.8487   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -2.1041   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -0.8116   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    0.8887    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -0.0134    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.0858    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -1.5597    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.2916    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.4033    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.7561   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -2.8616   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561   -4.0944   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -2.5171   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -0.7221   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.9623   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.3638    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.1683   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.6389   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 16  7  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END


  Mrv0541 05061310332D          

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  2  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 22  9  2  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 28 20  1  0  0  0  0
 29 13  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038600

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3

> <INCHI_KEY>
GHKWPHRULCFTBB-UHFFFAOYSA-N

> <FORMULA>
C20H24O9

> <MOLECULAR_WEIGHT>
408.3992

> <EXACT_MASS>
408.142032366

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
41.083640830761574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.6509214783333335

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.201062296555614

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59694728655576

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923462647727

> <JCHEM_POLAR_SURFACE_AREA>
145.91

> <JCHEM_REFRACTIVITY>
100.52159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0038600
     RDKit          3D
Torachrysone 8-glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.0152    5.4120    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    4.2998    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.0325    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.9346    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.6391   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.4605   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.4643    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0365   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.7437   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.9566   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -1.6820   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.2330    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.5053    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8611    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -1.9448    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.2043    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.7111    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.4359   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.8604   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.8251   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.0653   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -2.4370   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.9489   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -3.3427   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.0301   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.0888   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    1.3217   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.4898   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    2.7974   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    6.2910    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    5.5442   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    5.1882    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.1320    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.5419    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0564   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -2.8487   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -2.1041   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -0.8116   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    0.8887    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -0.0134    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.0858    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -1.5597    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.2916    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.4033    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.7561   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -2.8616   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561   -4.0944   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -2.5171   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -0.7221   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.9623   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.3638    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.1683   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.6389   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 16  7  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       8.002   0.000   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   27                                                            
CONECT    4    8   10                                                       
CONECT    5   10   11                                                       
CONECT    6   11   12                                                       
CONECT    7   13   21                                                       
CONECT    8    1    4   14                                                  
CONECT    9    2   14   22                                                  
CONECT   10    4    5   15                                                  
CONECT   11    5    6   27                                                  
CONECT   12    6   15   28                                                  
CONECT   13    7   16   29                                                  
CONECT   14    8    9   17                                                  
CONECT   15   10   12   17                                                  
CONECT   16   13   18   23                                                  
CONECT   17   14   15   24                                                  
CONECT   18   16   19   25                                                  
CONECT   19   18   20   26                                                  
CONECT   20   19   28   29                                                  
CONECT   21    7                                                            
CONECT   22    9                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25   18                                                            
CONECT   26   19                                                            
CONECT   27    3   11                                                       
CONECT   28   12   20                                                       
CONECT   29   13   20                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

COMPND    HMDB0038600
HETATM    1  C1  UNL     1      -1.015   5.412   0.221  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.138   4.300   0.234  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.687   3.033   0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.173   1.935   0.107  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.245   0.639  -0.022  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.574  -0.460  -0.014  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.941  -0.464   0.122  1.00  0.00           C  
HETATM    8  O3  UNL     1       2.588  -1.037  -0.975  1.00  0.00           O  
HETATM    9  C6  UNL     1       3.921  -0.744  -0.950  1.00  0.00           C  
HETATM   10  C7  UNL     1       4.700  -1.957  -1.468  1.00  0.00           C  
HETATM   11  O4  UNL     1       6.059  -1.682  -1.451  1.00  0.00           O  
HETATM   12  C8  UNL     1       4.447  -0.233   0.342  1.00  0.00           C  
HETATM   13  O5  UNL     1       5.835  -0.505   0.367  1.00  0.00           O  
HETATM   14  C9  UNL     1       3.859  -0.861   1.560  1.00  0.00           C  
HETATM   15  O6  UNL     1       4.598  -1.945   2.028  1.00  0.00           O  
HETATM   16  C10 UNL     1       2.397  -1.204   1.396  1.00  0.00           C  
HETATM   17  O7  UNL     1       1.612  -0.711   2.420  1.00  0.00           O  
HETATM   18  C11 UNL     1      -1.630   0.436  -0.174  1.00  0.00           C  
HETATM   19  C12 UNL     1      -2.131  -0.860  -0.311  1.00  0.00           C  
HETATM   20  O8  UNL     1      -1.191  -1.825  -0.281  1.00  0.00           O  
HETATM   21  C13 UNL     1      -3.524  -1.065  -0.464  1.00  0.00           C  
HETATM   22  C14 UNL     1      -3.971  -2.437  -0.600  1.00  0.00           C  
HETATM   23  C15 UNL     1      -5.307  -2.949  -0.759  1.00  0.00           C  
HETATM   24  O9  UNL     1      -3.056  -3.343  -0.578  1.00  0.00           O  
HETATM   25  C16 UNL     1      -4.349   0.030  -0.473  1.00  0.00           C  
HETATM   26  C17 UNL     1      -5.801  -0.089  -0.635  1.00  0.00           C  
HETATM   27  C18 UNL     1      -3.842   1.322  -0.336  1.00  0.00           C  
HETATM   28  C19 UNL     1      -2.485   1.490  -0.189  1.00  0.00           C  
HETATM   29  C20 UNL     1      -2.019   2.797  -0.054  1.00  0.00           C  
HETATM   30  H1  UNL     1      -0.434   6.291   0.566  1.00  0.00           H  
HETATM   31  H2  UNL     1      -1.402   5.544  -0.811  1.00  0.00           H  
HETATM   32  H3  UNL     1      -1.828   5.188   0.951  1.00  0.00           H  
HETATM   33  H4  UNL     1       1.230   2.132   0.225  1.00  0.00           H  
HETATM   34  H5  UNL     1       2.380   0.542   0.234  1.00  0.00           H  
HETATM   35  H6  UNL     1       4.104   0.056  -1.726  1.00  0.00           H  
HETATM   36  H7  UNL     1       4.421  -2.849  -0.908  1.00  0.00           H  
HETATM   37  H8  UNL     1       4.406  -2.104  -2.534  1.00  0.00           H  
HETATM   38  H9  UNL     1       6.186  -0.812  -1.925  1.00  0.00           H  
HETATM   39  H10 UNL     1       4.386   0.889   0.350  1.00  0.00           H  
HETATM   40  H11 UNL     1       6.287  -0.013   1.091  1.00  0.00           H  
HETATM   41  H12 UNL     1       3.898  -0.086   2.381  1.00  0.00           H  
HETATM   42  H13 UNL     1       5.386  -1.560   2.502  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.253  -2.292   1.219  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.194  -1.403   2.980  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.156  -2.756  -0.340  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.647  -2.862  -1.804  1.00  0.00           H  
HETATM   47  H18 UNL     1      -5.256  -4.094  -0.534  1.00  0.00           H  
HETATM   48  H19 UNL     1      -6.011  -2.517  -0.051  1.00  0.00           H  
HETATM   49  H20 UNL     1      -6.049  -0.722  -1.484  1.00  0.00           H  
HETATM   50  H21 UNL     1      -6.211   0.962  -0.888  1.00  0.00           H  
HETATM   51  H22 UNL     1      -6.252  -0.364   0.330  1.00  0.00           H  
HETATM   52  H23 UNL     1      -4.502   2.168  -0.344  1.00  0.00           H  
HETATM   53  H24 UNL     1      -2.700   3.639  -0.066  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3
CONECT    3    4    4   29
CONECT    4    5   33
CONECT    5    6   18   18
CONECT    6    7
CONECT    7    8   16   34
CONECT    8    9
CONECT    9   10   12   35
CONECT   10   11   36   37
CONECT   11   38
CONECT   12   13   14   39
CONECT   13   40
CONECT   14   15   16   41
CONECT   15   42
CONECT   16   17   43
CONECT   17   44
CONECT   18   19   28
CONECT   19   20   21   21
CONECT   20   45
CONECT   21   22   25
CONECT   22   23   24   24
CONECT   23   46   47   48
CONECT   25   26   27   27
CONECT   26   49   50   51
CONECT   27   28   52
CONECT   28   29   29
CONECT   29   53
END

HMDB0038600
     RDKit          3D
Torachrysone 8-glucoside
 53 55  0  0  0  0  0  0  0  0999 V2000
   -1.0152    5.4120    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381    4.2998    0.2343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865    3.0325    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    1.9346    0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    0.6391   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744   -0.4605   -0.0140 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9413   -0.4643    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0365   -0.9749 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9212   -0.7437   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -1.9566   -1.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591   -1.6820   -1.4514 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474   -0.2330    0.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8348   -0.5053    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588   -0.8611    1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5984   -1.9448    2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -1.2043    1.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -0.7111    2.4200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6298    0.4359   -0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.8604   -0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1913   -1.8251   -0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239   -1.0653   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9710   -2.4370   -0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3066   -2.9489   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0556   -3.3427   -0.5776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3490    0.0301   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8013   -0.0888   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8418    1.3217   -0.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.4898   -0.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189    2.7974   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4344    6.2910    0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    5.5442   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    5.1882    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    2.1320    0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3798    0.5419    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.0564   -1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -2.8487   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -2.1041   -2.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862   -0.8116   -1.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3863    0.8887    0.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874   -0.0134    1.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.0858    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859   -1.5597    2.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2533   -2.2916    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945   -1.4033    2.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1562   -2.7561   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6473   -2.8616   -1.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2561   -4.0944   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0107   -2.5171   -0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0491   -0.7221   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2110    0.9623   -0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2517   -0.3638    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022    2.1683   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    3.6389   -0.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  2  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 21 22  1  0
 22 23  1  0
 22 24  2  0
 21 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 28 29  2  0
 29  3  1  0
 16  7  1  0
 28 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  4 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  0
 14 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 20 45  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 26 49  1  0
 26 50  1  0
 26 51  1  0
 27 52  1  0
 29 53  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₉

Average Molecular Weight

408.3992

Monoisotopic Molecular Weight

408.142032366

IUPAC Name

1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethan-1-one

Traditional Name

1-(1-hydroxy-6-methoxy-3-methyl-8-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}naphthalen-2-yl)ethanone

CAS Registry Number

64032-49-1

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1

InChI Identifier

InChI=1S/C20H24O9/c1-8-4-10-5-11(27-3)6-12(15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3

InChI Key

GHKWPHRULCFTBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Hexose monosaccharide
1-naphthol
O-glycosyl compound
Naphthalene
Acetophenone
Anisole
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monosaccharide
Benzenoid
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Acetal
Organoheterocyclic compound
Ether
Oxacycle
Polyol
Organic oxide
Hydrocarbon derivative
Alcohol
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0038600)
Cytoplasm (HMDB: HMDB0038600)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038600)

Source

Endogenous

Plant

Plant (HMDB: HMDB0038600)

Exogenous

Food

Food (HMDB: HMDB0038600)

Vegetable

Stalk vegetable

Garden rhubarb (FooDB: FOOD00154)

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Not Available

Nutrient (HMDB: HMDB0038600)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	150 - 152 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.52 g/L	ALOGPS
logP	0.3	ALOGPS
logP	0.65	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	9.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	145.91 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.52 m³·mol⁻¹	ChemAxon
Polarizability	41.08 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	195.374	31661259
DarkChem	[M-H]-	195.213	31661259
DeepCCS	[M+H]+	191.818	30932474
DeepCCS	[M-H]-	189.46	30932474
DeepCCS	[M-2H]-	222.923	30932474
DeepCCS	[M+Na]+	198.152	30932474
AllCCS	[M+H]+	195.7	32859911
AllCCS	[M+H-H2O]+	193.2	32859911
AllCCS	[M+NH4]+	198.1	32859911
AllCCS	[M+Na]+	198.7	32859911
AllCCS	[M-H]-	194.3	32859911
AllCCS	[M+Na-2H]-	194.7	32859911
AllCCS	[M+HCOO]-	195.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4073.3	Standard polar	33892256
Torachrysone 8-glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3417.6	Standard non polar	33892256
Torachrysone 8-glucoside	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3752.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Torachrysone 8-glucoside,1TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3413.3	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3391.4	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3377.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3396.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3481.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3313.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3344.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3306.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3318.4	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3326.4	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3297.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3306.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3353.2	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3326.3	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3335.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3244.7	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3281.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3276.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3257.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3259.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3256.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3259.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3269.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3281.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3282.4	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3271.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3242.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3275.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3247.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3241.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,5TMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)=C2C(O[Si](C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3284.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3643.4	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TBDMS,isomer #2	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3668.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TBDMS,isomer #3	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3654.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TBDMS,isomer #4	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3664.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,1TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3706.3	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3800.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3834.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3803.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3797.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3801.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3802.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #6	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3811.8	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3856.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3815.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,2TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3840.9	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3980.3	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #10	COC1=CC(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3955.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3984.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3922.5	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3980.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #5	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3937.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #6	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3914.2	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #7	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	3988.0	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #8	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3946.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,3TBDMS,isomer #9	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	3947.1	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TBDMS,isomer #1	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O)=C(C(C)=O)C(C)=CC2=C1	4174.7	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TBDMS,isomer #2	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4106.6	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TBDMS,isomer #3	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4127.2	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TBDMS,isomer #4	COC1=CC(OC2OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4095.9	Semi standard non polar	33892256
Torachrysone 8-glucoside,4TBDMS,isomer #5	COC1=CC(OC2OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)=C2C(O[Si](C)(C)C(C)(C)C)=C(C(C)=O)C(C)=CC2=C1	4088.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-0596-8219000000-c90d7898f0cc6024b66c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-001i-1021009000-0525e52dac8cec5a1e49	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Torachrysone 8-glucoside GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 10V, Positive-QTOF	splash10-052b-0195400000-06d870c952d2f2e11e44	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 20V, Positive-QTOF	splash10-0002-0190000000-c2f82d7073b6406c65a9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 40V, Positive-QTOF	splash10-002b-1190000000-d8b97c5753831735895e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 10V, Negative-QTOF	splash10-0a4j-1174900000-08c36cc64f97ee0f27a9	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 20V, Negative-QTOF	splash10-0002-1092000000-ca36e5524e0d9b5c6bb1	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 40V, Negative-QTOF	splash10-0f6t-2090000000-536a119cb3d9481c26cd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 10V, Negative-QTOF	splash10-0a4i-0021900000-eccd76ec56e70344e17f	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 20V, Negative-QTOF	splash10-0592-4498300000-cf06af13bb7002e0ad86	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 40V, Negative-QTOF	splash10-004i-2191000000-d3f615028e9c9b838150	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 10V, Positive-QTOF	splash10-0532-0090200000-aa5076984a4115f57a09	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 20V, Positive-QTOF	splash10-005a-0091000000-324e3f7be00069f5db80	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Torachrysone 8-glucoside 40V, Positive-QTOF	splash10-0002-5391000000-8fe3e3e432545efb0e8e	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017991

KNApSAcK ID

C00045112

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14345578

PDB ID

Not Available

ChEBI ID

168095

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Torachrysone 8-glucoside (HMDB0038600)

MOL for HMDB0038600 (Torachrysone 8-glucoside)

3D MOL for HMDB0038600 (Torachrysone 8-glucoside)

3D SDF for HMDB0038600 (Torachrysone 8-glucoside)

3D-SDF for HMDB0038600 (Torachrysone 8-glucoside)

PDB for HMDB0038600 (Torachrysone 8-glucoside)

3D PDB for HMDB0038600 (Torachrysone 8-glucoside)

SMILES for HMDB0038600 (Torachrysone 8-glucoside)

INCHI for HMDB0038600 (Torachrysone 8-glucoside)

Structure for HMDB0038600 (Torachrysone 8-glucoside)

3D Structure for HMDB0038600 (Torachrysone 8-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra